GENERAL INFO

Title: 000165536
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103806
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 O 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -659.078170497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4506 3.0553 1.0536 5.5002

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5090 -101.5338 -95.7219 -13.0901 -1.6178 -3.4317

JOB |

Energies

Energy Value Units
SCF Done: -659.078265749 Eh
Zero-point correction 0.331574 Eh
Thermal correction to Energy 0.347737 Eh
Thermal correction to Enthalpy 0.348681 Eh
Thermal correction to Gibbs Free Energy 0.290371 Eh
Sum of electronic and zero-point Energies -658.746692 Eh
Sum of electronic and thermal Energies -658.730528 Eh
Sum of electronic and thermal Enthalpies -658.729584 Eh
Sum of electronic and thermal Free Energies -658.787895 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2086 3.3934 -1.0097 5.4998

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1185 -104.0138 -95.5570 13.8110 -1.2122 3.5968

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